Crystallography Open Database

Information card for entry 2241495

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Structure parameters

Chemical name	<i>N</i>-[3-(Dimethylazaniumyl)propyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethyl-<i>N</i>-(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate
Formula	C15 H40 Br1.99 N6 O2
Calculated formula	C15 H40 Br1.988 N6 O2
Title of publication	Crystal structure of <i>N</i>-[3-(dimethylazaniumyl)propyl]-<i>N</i>',<i>N</i>',<i>N</i>'',<i>N</i>''-tetramethyl-<i>N</i>-(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylformamidiniumyl)guanidinium dibromide hydroxide monohydrate
Authors of publication	Tiritiris, Ioannis; Kantlehner, Willi
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	12
Pages of publication	o1078 - o1079
a	9.1584 ± 0.0006 Å
b	12.2932 ± 0.0007 Å
c	10.6633 ± 0.0006 Å
α	90°
β	97.454 ± 0.003°
γ	90°
Cell volume	1190.39 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181915 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14.	2241495.cif 2241495.hkl
174746	2016-01-22	cif/ hkl/ Adding structures of 2241495 via cif-deposit CGI script.	2241495.cif 2241495.hkl